Pseudopotentials Project
PBE pseudopotential and basis set for
version on 10.01.2003

Applied Density Functional: PBE

Pseudopotential is generated for configuration: q_{V}=+1.0e,
core: 0s^{2}1s^{2}1p^{6}2s^{2}, valence:
2p^{6}3s^{1}2d^{3}

Matching radii: r_{match}(s)=1.40 bohr ; r_{match}(p)=0.45
bohr ;
r_{match}(d)=0.30 bohr

Input file
for FritzHaber code

Output .dat file
for FritzHaber code

Output .cpi file
for FritzHaber code

Atomic oneelectron wavefunctions for V

Valent atomic oneelectron wavefunctions and pseudoorbitals for V

Core electron density for V

Screened potentials for V

Ionic potentials for V (pseudopotentials)

Input file fitting of pseudoorbitals with gaussians for V by pfitsa code

Atomic .atm file for SeqQuest after contraction coeffitients optimization.
 Exponents and contraction coefficients optimization was done for metalic V with bcc lattice structure at (cubic) lattice constant a_{0}=
5.277 bohr= 3.030 A
 Input files for basis set optimization (after the optimization is completed):
 Input files for occupation numbers optimization:
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